MMsINC Database Search


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MMsINC code: MMs01363465

Type: Neutral
Formula: C₁₇H₁₄ClN₅O₂S₂

SMILES:

Clc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1

InChI:

InChI=1/C17H14ClN5O2S2/c18-14-4-1-2-5-15(14)22-17(26)21-12-6-8-13(9-7-12)27(24,25)23-16-19-10-3-11-20-16/h1-11H,(H,19,20,23)(H2,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7264 kcal/mol

Physical Properties
Molecular Weight: 419.917 g/mol	logS: -6.36942	SlogP: 3.7397	Reactive groups: 0

Topological Properties
Globularity: 0.0455855	Sterimol/B1: 2.57319	Sterimol/B2: 4.48114	Sterimol/B3: 4.84282
Sterimol/B4: 5.42427	Sterimol/L: 18.9874

Surface and Volume Properties
Accessible surface: 623.228	Positive charged surface: 319.752	Negative charged surface: 303.476	Volume: 345.875
Hydrophobic surface: 434.905	Hydrophilic surface: 188.323

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.